[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C22H23FN4O3S2 — CID 18559510

IUPAC[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H23FN4O3S2/c23-17-3-1-2-4-19(17)26-9-11-27(12-10-26)21(28)15-5-7-16(8-6-15)24-22-25-18-13-32(29,30)14-20(18)31-22/h1-8,18,20H,9-14H2,(H,24,25)
InChIKeyJZHMUHUWLUDNNZ-UHFFFAOYSA-N
MW474.58 g/mol
LogP2.47
Rot. Bonds3

About [4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 18559510) has the molecular formula C22H23FN4O3S2 and a molecular weight of 474.58 g/mol. Its IUPAC name is [4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID18559510
Molecular FormulaC22H23FN4O3S2
Molecular Weight474.58 g/mol
Exact Mass474.12
IUPAC Name[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H23FN4O3S2/c23-17-3-1-2-4-19(17)26-9-11-27(12-10-26)21(28)15-5-7-16(8-6-15)24-22-25-18-13-32(29,30)14-20(18)31-22/h1-8,18,20H,9-14H2,(H,24,25)
InChIKeyJZHMUHUWLUDNNZ-UHFFFAOYSA-N
XLogP2.47
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

N-{4-[(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)methyl]phenyl}-4-fluorobenzamide
CID 2811595
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3923619
N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide
CID 4844788
2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-(2-phenylethyl)acetamide
CID 20874995
2-{4-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl}-N~1~-(4-methylphenethyl)acetamide
CID 20875024
[4-[(5,5-Dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 22588447
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide
CID 3607666
[4-(5-Chloro-2-methylphenyl)piperazin-1-yl]-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone
CID 3612823
N-benzyl-4-[(5,5-dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-hydroxyethyl)benzamide
CID 4176381
(4-Benzylpiperazin-1-yl)-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone
CID 4176489
4-[(5,5-dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide
CID 4176498
N-(1,1-dioxothiolan-3-yl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4853063

Frequently Asked Questions

What is the IUPAC name of [4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 18559510) is [4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is JZHMUHUWLUDNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S2/c23-17-3-1-2-4-19(17)26-9-11-27(12-10-26)21(28)15-5-7-16(8-6-15)24-22-25-18-13-32(29,30)14-20(18)31-22/h1-8,18,20H,9-14H2,(H,24,25).
What are the key properties of [4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 474.58 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 18559510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).